(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C20H34N2O3 — CID 167012092

IUPAC(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC[C@@H](C)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C20H34N2O3/c1-5-15(4)12-21-13-18(23)17(11-16-9-7-6-8-10-16)22-20(25)19(24)14(2)3/h6-10,14-15,17-19,21,23-24H,5,11-13H2,1-4H3,(H,22,25)/t15-,17+,18+,19+/m1/s1
InChIKeySKWRYXOJTSVBMS-BVBHFADKSA-N
MW350.50 g/mol
LogP1.73
Rot. Bonds11

About (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 167012092) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID167012092
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC[C@@H](C)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C20H34N2O3/c1-5-15(4)12-21-13-18(23)17(11-16-9-7-6-8-10-16)22-20(25)19(24)14(2)3/h6-10,14-15,17-19,21,23-24H,5,11-13H2,1-4H3,(H,22,25)/t15-,17+,18+,19+/m1/s1
InChIKeySKWRYXOJTSVBMS-BVBHFADKSA-N
XLogP1.73
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
CID 57098350
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 57366701
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091
[(2S,3R)-3-hydroxy-1-phenyl-4-(4-phenylbutylamino)butan-2-yl]carbamic acid
CID 68608862
(2S)-N-[(1S)-1-(2,5-dihydroxycyclopentyl)-2-phenylethyl]-2-hydroxy-3-methylbutanamide
CID 174483700
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 167012092) is (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC[C@@H](C)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C.
What is the InChIKey of (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is SKWRYXOJTSVBMS-BVBHFADKSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-5-15(4)12-21-13-18(23)17(11-16-9-7-6-8-10-16)22-20(25)19(24)14(2)3/h6-10,14-15,17-19,21,23-24H,5,11-13H2,1-4H3,(H,22,25)/t15-,17+,18+,19+/m1/s1.
What are the key properties of (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 350.50 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 167012092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).